A Correlation for 1,9-Decadiene/Water Partition Coefficients

Nitsche, Johannes C. C.; Kasting, Gerald B.

doi:10.1002/jps.23342

Cited by 13 publications

(27 citation statements)

References 36 publications

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“…7 and Table 3. The linear free energy relationship giving log 10 K decadiene/w | 25 • C in terms of log 10 K oct/w and the four Abraham parameters A, S, E, and V is developed in a companion paper; 38 it should be used only in the absence of an experimental value of K decadiene/w | 25 • C . error estimate might or might not apply.…”

Section: Discussionmentioning

confidence: 99%

“…(For simplicity of notation, K decadiene/w | 25 • C is called simply K decadiene/w in the companion paper. 38 )…”

Section: Decadiene/water Partition Coefficientmentioning

confidence: 99%

“…25, represented by filled circles. Small dots represent additional compounds considered in the fitting of the linear free energy relationship developed in the companion paper 38 to predict K decadiene/w | 25 • C in circumstances in which a measured value is unavailable (Eq. 20).…”

Section: Determinants Of Permeabilitymentioning

confidence: 99%

“…26,[28][29][30][31][32][33][34][35] In the absence of an experimental value, this property may be estimated in terms of K oct/w together with four of the readily available Abraham solvation parameters, 36,37 as described in a companion paper. 38 Subsequent sections draw mechanistic and practical conclusions pertinent to the prediction of fluid-phase phospholipid bilayer permeability.…”

Section: Introductionmentioning

confidence: 99%

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Permeability of Fluid-Phase Phospholipid Bilayers: Assessment and Useful Correlations for Permeability Screening and Other Applications

Nitsche

Kasting

2013

Journal of Pharmaceutical Sciences

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Section: Discussionmentioning

confidence: 99%

“…(For simplicity of notation, K decadiene/w | 25 • C is called simply K decadiene/w in the companion paper. 38 )…”

Section: Decadiene/water Partition Coefficientmentioning

confidence: 99%

Section: Determinants Of Permeabilitymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Permeability of Fluid-Phase Phospholipid Bilayers: Assessment and Useful Correlations for Permeability Screening and Other Applications

Nitsche

Kasting

2013

Journal of Pharmaceutical Sciences

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“…Nitsche and Kasting, 9 comment on their eqn (6), above, "interestingly the hydrogen bond acidity A, but not the basicity B seems to be essential to predicting the decadiene/water partition coefficient". Nitsche and Kasting, 9 have misinterpreted eqn (6). The log Poctanol term itself includes the influence of the various solute properties as described through eqn (7).…”

mentioning

confidence: 99%

Response to “A critique of Abraham and Acree's correlation for deca-1,9-diene–water partition coefficients”

Abraham

Acree

2013

New J. Chem.

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The manuscript responds to the critique of Nitsche and Kasting concerning our published correlation for deca-1,9-diene/water partition coefficients. Several statements made in the critique are refuted, and shown to be misrepresentations of ideas contained in our earlier paper.In a recent commentary published in this Journal, Nitsche and Kasting 1 provided a highly biased critique of Abraham and Acree's correlation 2 for deca-1,9-diene/water partition coefficients. Unfortunately many of the items discussed in the critique were a misrepresentation of ideas contained in the Abraham and Acree paper. We will not go through every one of the misrepresentations, but will focus on a select few.First, in the abstract Nitsche and Kasting state "Solvation parameters used as independent variables should represent fundamental molecular properties, yet they are assigned revised values apparently based partly on the very data being fitted." Nowhere in our paper do we state that the experimental deca-1,9-diene/water partition coefficients were used in the computation of solute descriptors. It is fundamentally impossible to use experimental deca-1,9-diene/water partition coefficients to calculate solute descriptors in the absence of an Abraham model for deca-1,9-diene/water partition coefficients, as log P(10diene), and/or gas-to-deca-1,9-diene, log K(10diene), partition coefficient correlations. We did have the required linear free energy relationships (LFERs) by the end of our analysis, but not at the start when the solute descriptors were being determined. The same is true for the 1-hexadecene database and correlations. ForNitsche and Kasting to imply otherwise, is a misrepresentation of what was stated in our manuscript.

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Assembly and electrochemistry of carbon nanomaterials at the liquid-liquid interface

Rodgers

Rabiu

Tóth

et al. 2019

Electrochimica Acta

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A Correlation for 1,9-Decadiene/Water Partition Coefficients

Cited by 13 publications

References 36 publications

Permeability of Fluid-Phase Phospholipid Bilayers: Assessment and Useful Correlations for Permeability Screening and Other Applications

Permeability of Fluid-Phase Phospholipid Bilayers: Assessment and Useful Correlations for Permeability Screening and Other Applications

Response to “A critique of Abraham and Acree's correlation for deca-1,9-diene–water partition coefficients”

Assembly and electrochemistry of carbon nanomaterials at the liquid-liquid interface

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